2-(4-cyano-2-nitrophenoxy)-N-pentan-3-ylacetamide

C14H17N3O4 — CID 115595443

IUPAC2-(4-cyano-2-nitrophenoxy)-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)COc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4/c1-3-11(4-2)16-14(18)9-21-13-6-5-10(8-15)7-12(13)17(19)20/h5-7,11H,3-4,9H2,1-2H3,(H,16,18)
InChIKeyLGZQOJAYLNONCF-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.15
Rot. Bonds7

About 2-(4-cyano-2-nitrophenoxy)-N-pentan-3-ylacetamide

2-(4-cyano-2-nitrophenoxy)-N-pentan-3-ylacetamide (PubChem CID 115595443) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-(4-cyano-2-nitrophenoxy)-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-(4-cyano-2-nitrophenoxy)-N-pentan-3-ylacetamide
PubChem CID115595443
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-(4-cyano-2-nitrophenoxy)-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)COc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4/c1-3-11(4-2)16-14(18)9-21-13-6-5-10(8-15)7-12(13)17(19)20/h5-7,11H,3-4,9H2,1-2H3,(H,16,18)
InChIKeyLGZQOJAYLNONCF-UHFFFAOYSA-N
XLogP2.15
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile
CID 63904982
2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide
CID 79496401
2-(4-chloro-2-nitrophenoxy)-N-(3-cyanophenyl)acetamide
CID 7991024
2-[4-(hydroxymethyl)-2-nitrophenoxy]-N-propan-2-ylacetamide
CID 43319790
N-butan-2-yl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 78487834
2-(4-cyano-2-nitrophenoxy)propanamide
CID 47449451
2-(4-cyano-2-nitroanilino)butyl acetate
CID 18509733
[(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate
CID 70015782
4-(3-chloro-2-hydroxypropoxy)-3-nitrobenzonitrile
CID 112560732
4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile
CID 39771878
2-(4-cyano-2-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 47449675
2-(4-cyano-2-nitrophenoxy)pentanehydrazide
CID 83047253

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-nitrophenoxy)-N-pentan-3-ylacetamide?
The IUPAC name of 2-(4-cyano-2-nitrophenoxy)-N-pentan-3-ylacetamide (CID 115595443) is 2-(4-cyano-2-nitrophenoxy)-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-(4-cyano-2-nitrophenoxy)-N-pentan-3-ylacetamide?
The canonical SMILES for 2-(4-cyano-2-nitrophenoxy)-N-pentan-3-ylacetamide is CCC(CC)NC(=O)COc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-cyano-2-nitrophenoxy)-N-pentan-3-ylacetamide?
The InChIKey is LGZQOJAYLNONCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-3-11(4-2)16-14(18)9-21-13-6-5-10(8-15)7-12(13)17(19)20/h5-7,11H,3-4,9H2,1-2H3,(H,16,18).
What are the key properties of 2-(4-cyano-2-nitrophenoxy)-N-pentan-3-ylacetamide?
2-(4-cyano-2-nitrophenoxy)-N-pentan-3-ylacetamide has a molecular weight of 291.31 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-nitrophenoxy)-N-pentan-3-ylacetamide is sourced from PubChem (CID 115595443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).